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Update lobster output file list #355

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Update lobster output file list #355

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b19397e
Update list of output files
naik-aakash Nov 5, 2024
480810b
add missing optional files to the list
naik-aakash Nov 5, 2024
df94f5b
pre-commit auto-fixes
pre-commit-ci[bot] Nov 5, 2024
e03d4a0
add missing ,
naik-aakash Nov 5, 2024
be7cfbf
pre-commit auto-fixes
pre-commit-ci[bot] Nov 5, 2024
cf9a9e5
Merge branch 'materialsproject:master' into update_lobsteroutputs
naik-aakash Nov 17, 2024
6451f85
add test files, replace accidentaly potcar with potcar spec
naik-aakash Nov 17, 2024
91bbf5c
add tests for v51 files
naik-aakash Nov 17, 2024
ea8fa8d
remove file names which are not generated
naik-aakash Nov 17, 2024
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23 changes: 19 additions & 4 deletions src/custodian/lobster/jobs.py
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Original file line number Diff line number Diff line change
Expand Up @@ -20,22 +20,37 @@

LOBSTERINPUT_FILES = ["lobsterin"]
LOBSTEROUTPUT_FILES = [
"lobsterout",
"BWDF.lobster",
"BWDFCOHP.lobster",
"CHARGE.lobster",
"CHARGE.LCFO.lobster",
"COBICAR.lobster",
"COBICAR.LCFO.lobster",
"COHPCAR.lobster",
"COHPCAR.LCFO.lobster",
"COOPCAR.lobster",
"DOSCAR.lobster",
"DOSCAR.LCFO.lobster",
"DOSCAR.LSO.lobster",
"GROSSPOP.lobster",
"GROSSPOP.LCFO.lobster",
"ICOBILIST.lobster",
"ICOBILIST.LCFO.lobster",
"ICOHPLIST.lobster",
"ICOHPLIST.LCFO.lobster",
"ICOOPLIST.lobster",
"IMOFELIST.lobster",
"LCFO_Fragments.lobster",
"lobsterout",
"lobster.out",
"projectionData.lobster",
"POLARIZATION.lobster",
"POSCAR.lobster",
"POSCAR.lobster.vasp",
"MadelungEnergies.lobster",
"MOFECAR.lobster",
"SitePotentials.lobster",
"bandOverlaps.lobster",
"ICOBILIST.lobster",
"COBICAR.lobster",
"DOSCAR.LSO.lobster",
]
FW_FILES = ["custodian.json", "FW.json", "FW_submit.script"]

Expand Down
3 changes: 3 additions & 0 deletions tests/files/lobster/vasp_lobster_output/POTCAR
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@@ -0,0 +1,3 @@
K_sv
Sn_d
O
Binary file removed tests/files/lobster/vasp_lobster_output/POTCAR.gz
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144 changes: 144 additions & 0 deletions tests/files/lobster/vasp_lobster_output_v51/BWDF.lobster
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@@ -0,0 +1,144 @@
0.00000 0.00000
2.85731 0.33878
2.87736 0.00000
2.89742 0.00000
2.91747 0.00000
2.93752 0.00000
2.95757 0.00000
2.97762 0.00000
2.99767 0.00000
3.01772 0.00000
3.03778 0.00000
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3.07788 0.00000
3.09793 0.00000
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3.13803 0.00000
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3.17814 0.00000
3.19819 0.00000
3.21824 0.00000
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3.25834 0.00000
3.27839 0.00000
3.29845 0.00000
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3.33855 0.00000
3.35860 0.00000
3.37865 0.00000
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3.41875 0.00000
3.43881 0.00000
3.45886 0.00000
3.47891 0.00000
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3.51901 0.00000
3.53906 0.00000
3.55911 0.00000
3.57917 0.00000
3.59922 0.00000
3.61927 0.00000
3.63932 0.00000
3.65937 0.00000
3.67942 0.00000
3.69948 0.00000
3.71953 0.00000
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3.79973 0.00000
3.81978 0.00000
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3.85989 0.00000
3.87994 0.00000
3.89999 0.00000
3.92004 0.00000
3.94009 0.00000
3.96014 0.00000
3.98020 0.00000
4.00025 0.00000
4.02030 -0.06177
4.04035 0.00000
4.06040 0.00000
4.08045 0.00000
4.10051 0.00000
4.12056 0.00000
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4.16066 0.00000
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4.28097 0.00000
4.30102 0.00000
4.32107 0.00000
4.34112 0.00000
4.36117 0.00000
4.38123 0.00000
4.40128 0.00000
4.42133 0.00000
4.44138 0.00000
4.46143 0.00000
4.48148 0.00000
4.50154 0.00000
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4.64190 0.00000
4.66195 0.00000
4.68200 0.00000
4.70205 0.00000
4.72210 0.00000
4.74215 0.00000
4.76220 0.00000
4.78226 0.00000
4.80231 0.00000
4.82236 0.00000
4.84241 0.00000
4.86246 0.00000
4.88251 0.00000
4.90257 0.00000
4.92262 -0.00742
4.94267 0.00000
4.96272 0.00000
4.98277 0.00000
5.00282 0.00000
5.02287 0.00000
5.04293 0.00000
5.06298 0.00000
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5.16323 0.00000
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5.20334 0.00000
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5.42390 0.00000
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5.46401 0.00000
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5.52416 0.00000
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5.58432 0.00000
5.60437 0.00000
5.62442 0.00000
5.64447 0.00000
5.66452 0.00000
5.68457 0.00000
5.70463 -0.00489
144 changes: 144 additions & 0 deletions tests/files/lobster/vasp_lobster_output_v51/BWDFCOHP.lobster
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@@ -0,0 +1,144 @@
0.00000 0.00000
2.85731 -6.78010
2.87736 0.00000
2.89742 0.00000
2.91747 0.00000
2.93752 0.00000
2.95757 0.00000
2.97762 0.00000
2.99767 0.00000
3.01772 0.00000
3.03778 0.00000
3.05783 0.00000
3.07788 0.00000
3.09793 0.00000
3.11798 0.00000
3.13803 0.00000
3.15808 0.00000
3.17814 0.00000
3.19819 0.00000
3.21824 0.00000
3.23829 0.00000
3.25834 0.00000
3.27839 0.00000
3.29845 0.00000
3.31850 0.00000
3.33855 0.00000
3.35860 0.00000
3.37865 0.00000
3.39870 0.00000
3.41875 0.00000
3.43881 0.00000
3.45886 0.00000
3.47891 0.00000
3.49896 0.00000
3.51901 0.00000
3.53906 0.00000
3.55911 0.00000
3.57917 0.00000
3.59922 0.00000
3.61927 0.00000
3.63932 0.00000
3.65937 0.00000
3.67942 0.00000
3.69948 0.00000
3.71953 0.00000
3.73958 0.00000
3.75963 0.00000
3.77968 0.00000
3.79973 0.00000
3.81978 0.00000
3.83984 0.00000
3.85989 0.00000
3.87994 0.00000
3.89999 0.00000
3.92004 0.00000
3.94009 0.00000
3.96014 0.00000
3.98020 0.00000
4.00025 0.00000
4.02030 -0.35071
4.04035 0.00000
4.06040 0.00000
4.08045 0.00000
4.10051 0.00000
4.12056 0.00000
4.14061 0.00000
4.16066 0.00000
4.18071 0.00000
4.20076 0.00000
4.22081 0.00000
4.24087 0.00000
4.26092 0.00000
4.28097 0.00000
4.30102 0.00000
4.32107 0.00000
4.34112 0.00000
4.36117 0.00000
4.38123 0.00000
4.40128 0.00000
4.42133 0.00000
4.44138 0.00000
4.46143 0.00000
4.48148 0.00000
4.50154 0.00000
4.52159 0.00000
4.54164 0.00000
4.56169 0.00000
4.58174 0.00000
4.60179 0.00000
4.62184 0.00000
4.64190 0.00000
4.66195 0.00000
4.68200 0.00000
4.70205 0.00000
4.72210 0.00000
4.74215 0.00000
4.76220 0.00000
4.78226 0.00000
4.80231 0.00000
4.82236 0.00000
4.84241 0.00000
4.86246 0.00000
4.88251 0.00000
4.90257 0.00000
4.92262 -0.01392
4.94267 0.00000
4.96272 0.00000
4.98277 0.00000
5.00282 0.00000
5.02287 0.00000
5.04293 0.00000
5.06298 0.00000
5.08303 0.00000
5.10308 0.00000
5.12313 0.00000
5.14318 0.00000
5.16323 0.00000
5.18329 0.00000
5.20334 0.00000
5.22339 0.00000
5.24344 0.00000
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5.28354 0.00000
5.30360 0.00000
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5.34370 0.00000
5.36375 0.00000
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5.42390 0.00000
5.44396 0.00000
5.46401 0.00000
5.48406 0.00000
5.50411 0.00000
5.52416 0.00000
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5.58432 0.00000
5.60437 0.00000
5.62442 0.00000
5.64447 0.00000
5.66452 0.00000
5.68457 0.00000
5.70463 -0.05547
11 changes: 11 additions & 0 deletions tests/files/lobster/vasp_lobster_output_v51/CHARGE.LCFO.lobster
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@@ -0,0 +1,11 @@
Loewdin Charges of the LCFO basis

molecule# molecule Loewdin charge
1 NaCl 0.00
2 Na2 1.34
3 Na 0.67
4 Cl -0.67
5 Cl -0.67
6 Cl -0.67

total 0.00
13 changes: 13 additions & 0 deletions tests/files/lobster/vasp_lobster_output_v51/CHARGE.lobster
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@@ -0,0 +1,13 @@
MULLIKEN and LOEWDIN POPULATION ANALYSIS

atom# atom Mulliken charge Loewdin charge
1 Na 0.78 0.67
2 Na 0.78 0.67
3 Na 0.78 0.67
4 Na 0.78 0.67
5 Cl -0.78 -0.67
6 Cl -0.78 -0.67
7 Cl -0.78 -0.67
8 Cl -0.78 -0.67

total 0.00 0.00
Empty file added tests/files/lobster/vasp_lobster_output_v51/CHG
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Empty file added tests/files/lobster/vasp_lobster_output_v51/CHGCAR
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